Glass formation in ring polymer melts having variable knot complexity and molecular mass

YT Dong, XY Song, X Xu, S Jiang, JF Douglas… - …, 2024 - ACS Publications
The variation of polymer topology provides an alternative way to tune the properties of
polymer materials without varying the chemistry of the monomers composing the polymer …

Design rules for highly conductive polymeric ionic liquids from molecular dynamics simulations

Y Cheng, J Yang, JH Hung, TK Patra… - Macromolecules, 2018 - ACS Publications
Polymeric ionic liquids (PILs) are of considerable interest as next-generation battery
materials due to their potential to combine the solid-state stability of polymers with the high …

Parallel emergence of rigidity and collective motion in a family of simulated glass-forming polymer fluids

X Xu, JF Douglas, WS Xu - Macromolecules, 2023 - ACS Publications
The emergence of the solid state in glass-forming materials upon cooling is accompanied by
changes in both thermodynamic and viscoelastic properties and by a precipitous drop in …

Universal localization transition accompanying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids

JH Hung, TK Patra, V Meenakshisundaram… - Soft Matter, 2019 - pubs.rsc.org
The origin of the precipitous dynamic arrest known as the glass transition is a grand open
question of soft condensed matter physics. It has long been suspected that this transition is …

Molecular dynamics study of glass formation in polymer melts with varying chain stiffness

WS Xu, JF Douglas, X Xu - Macromolecules, 2020 - ACS Publications
The key role of chain flexibility in polymer glass formation has long been appreciated, but a
fundamental understanding of how chain stiffness influences polymer glass formation …

Understanding activation volume in glass-forming polymer melts via generalized entropy theory

WS Xu, JF Douglas, W Xia, X Xu - Macromolecules, 2020 - ACS Publications
The generalized entropy theory (GET) of glass formation provides an analytic framework for
the structural relaxation time and thermodynamic properties of glass-forming polymers in …

Thermodynamic–dynamic interrelations in glass-forming polymer fluids

X Xu, JF Douglas, WS Xu - Macromolecules, 2022 - ACS Publications
There is a long history of trying to understand the dynamics of glass-forming and other
condensed materials exhibiting highly anharmonic interparticle interactions based on their …

Investigation of the temperature dependence of activation volume in glass-forming polymer melts under variable pressure conditions

WS Xu, JF Douglas, W Xia, X Xu - Macromolecules, 2020 - ACS Publications
Motivated by empirical observations suggesting that changes in the activation volume Δ V#
upon varying temperature (T), determined from the pressure (P) dependence of the …

Melt properties and string model description of glass formation in graft polymers of different side-chain lengths

X Xu, WS Xu - Macromolecules, 2022 - ACS Publications
Graft polymers have attracted growing interest due to their unique properties, but a
fundamental understanding of their glass formation remains to be established. We perform …

Influence of pressure on glass formation in a simulated polymer melt

WS Xu, JF Douglas, KF Freed - Macromolecules, 2017 - ACS Publications
We investigate the thermodynamic and dynamic properties of a model unentangled glass-
forming polymer melt over a wide range of pressures (P) and temperatures (T) using …